NP-MRD: Showing NP-Card for (1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (NP0332369)

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Record Information

Version

2.0

Created at

2024-01-13 12:24:25 UTC

Updated at

2024-09-03 04:18:59 UTC

NP-MRD ID

NP0332369

Natural Product DOI

https://doi.org/10.57994/1586

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

Description

Compound 5 in CDCl3 belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on compound 5 in CDCl3.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01092412232D          

 34 36  0  0  1  0            999 V2000
    0.0327    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1579   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -2.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168   -4.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1325   -4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -5.4706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3766   -6.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738   -5.3297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4715   -6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2859   -5.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -4.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297   -3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0857    1.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2187   -1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30  2  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END


  Mrv2104 01092412232D          

 34 36  0  0  1  0            999 V2000
    0.0327    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1579   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -2.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168   -4.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1325   -4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -5.4706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3766   -6.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738   -5.3297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4715   -6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2859   -5.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -4.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297   -3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0857    1.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2187   -1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30  2  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12OC(=O)C(C)([C@@H](O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-18(22-19(2)17-27(6,31)21(4)32-22)15-13-11-9-8-10-12-14-16-26(5)24-20(3)23(29)28(26,7)25(30)33-24/h8-17,20-24,29,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,22+,23-,24+,26+,27-,28?/m0/s1

> <INCHI_KEY>
ZYKLPRUPLDQMRJ-PKMLVBQLSA-N

> <FORMULA>
C28H38O5

> <MOLECULAR_WEIGHT>
454.607

> <EXACT_MASS>
454.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01181982956554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

> <JCHEM_LOGP>
4.165477708666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.264489515978758

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.539597844840907

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1756246861520725

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
136.40340000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-24         0                                  
HETATM    1  C   UNK     0       0.061   0.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.864   0.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.295  -1.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.891  -2.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.096  -3.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.613  -3.643   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.600  -4.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.117  -4.562   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.104  -5.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.621  -5.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.608  -6.664   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.125  -6.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.656  -4.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.111  -7.584   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.581  -9.029   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.567 -10.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.036 -11.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.084  -9.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.080 -11.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.600 -10.220   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.615  -8.503   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.629  -7.321   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.160  -5.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.249   1.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.438   3.356   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.916   1.011   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.160   2.591   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.916  -0.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.408  -1.998   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.249  -1.299   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       2.249  -2.839   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0       3.583  -0.529   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.583   1.011   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.106   1.600   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24   30                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   14   23                                                  
CONECT   23   22                                                            
CONECT   24    2   25   26   33                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31    2   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₅

Average Mass

454.6070 Da

Monoisotopic Mass

454.27192 Da

IUPAC Name

(1R,5S,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

Traditional Name

(1R,5S,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12OC(=O)C(C)([C@@H](O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C

InChI Identifier

InChI=1S/C28H38O5/c1-18(22-19(2)17-27(6,31)21(4)32-22)15-13-11-9-8-10-12-14-16-26(5)24-20(3)23(29)28(26,7)25(30)33-24/h8-17,20-24,29,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,22+,23-,24+,26+,27-,28?/m0/s1

InChI Key

ZYKLPRUPLDQMRJ-PKMLVBQLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	838071903@qq.com	jinan university	FuLong Lin	2024-01-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	838071903@qq.com	jinan university	FuLong Lin	2024-01-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	838071903@qq.com	jinan university	FuLong Lin	2024-01-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	838071903@qq.com	jinan university	FuLong Lin	2024-01-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	838071903@qq.com	jinan university	FuLong Lin	2024-01-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	838071903@qq.com	jinan university	FuLong Lin	2024-01-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	838071903@qq.com	jinan university	FuLong Lin	2024-01-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.17	ChemAxon
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.4 m³·mol⁻¹	ChemAxon
Polarizability	54.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (NP0332369)

MOL for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

3D MOL for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

3D SDF for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

3D-SDF for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

PDB for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

3D PDB for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

SMILES for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

INCHI for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

Structure for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)

3D Structure for NP0332369 ((1R,5S,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one)